Crystallography Open Database

Information card for entry 1503902

Preview

Coordinates	1503902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O3
Calculated formula	C19 H17 N O3
SMILES	O=C(OCC)c1[nH]c2c(c1C(=O)c1ccccc1)cc(cc2)C
Title of publication	PIDA-mediated oxidative C-C bond formation: novel synthesis of indoles from N-aryl enamines.
Authors of publication	Yu, Wenquan; Du, Yunfei; Zhao, Kang
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2417 - 2420
a	7.7578 ± 0.0016 Å
b	10.497 ± 0.002 Å
c	10.791 ± 0.002 Å
α	71.02 ± 0.03°
β	75.69 ± 0.03°
γ	74.48 ± 0.03°
Cell volume	788.2 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503902.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503902.cif
39183	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503902 via cif-deposit CGI script.	1503902.cif